4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H33N5O5S — CID 98094512

IUPAC4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1
InChIInChI=1S/C28H33N5O5S/c1-16-9-11-18(12-10-16)33(28(36)25-22(29)23(26(30)34)32-39-25)24(27(35)31-17-7-5-4-6-8-17)20-15-19(37-2)13-14-21(20)38-3/h9-15,17,24H,4-8,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m0/s1
InChIKeyNEUZVHWRXLWSKR-DEOSSOPVSA-N
MW551.67 g/mol
LogP3.99
Rot. Bonds9

About 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094512) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID98094512
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1
InChIInChI=1S/C28H33N5O5S/c1-16-9-11-18(12-10-16)33(28(36)25-22(29)23(26(30)34)32-39-25)24(27(35)31-17-7-5-4-6-8-17)20-15-19(37-2)13-14-21(20)38-3/h9-15,17,24H,4-8,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m0/s1
InChIKeyNEUZVHWRXLWSKR-DEOSSOPVSA-N
XLogP3.99
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide with MolForge

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Related Compounds

4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3186387
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173289
4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3186383
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185481
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094674
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185317
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185505
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98094512) is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)c1.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is NEUZVHWRXLWSKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-16-9-11-18(12-10-16)33(28(36)25-22(29)23(26(30)34)32-39-25)24(27(35)31-17-7-5-4-6-8-17)20-15-19(37-2)13-14-21(20)38-3/h9-15,17,24H,4-8,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).